ChemSpider 2D Image | Methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate | C16H16N2O4

Methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID2052505

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-4-butanoic acid, 3,5-dimethyl-α,γ-dioxo-1-phenyl-, methyl ester [ACD/Index Name]
4-(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)-2,4-dioxobutanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoate [ACD/IUPAC Name]
Methyl-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxobutanoat [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,4-dioxo-butyric acid methyl ester
890006-14-1 [RN]
methyl 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
MFCD05668057 [MDL number]
NS-05074

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.5±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 25.89
    ACD/KOC (pH 5.5): 352.05
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 5.20
    ACD/KOC (pH 7.4): 70.64
    Polar Surface Area: 78 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 244.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2494
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1719.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -13.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0230
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4540
   Biowin6 (MITI Non-Linear Model):   0.2314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4400
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 14.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4023 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.98
      Log Koc:  1.568 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.598E+012  hours   (1.499E+011 days)
    Half-Life from Model Lake : 3.925E+013  hours   (1.635E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.89e-009       6.35         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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